CID 215424

3,4-diiodobenzoic acid

Structural Information

Molecular Formula
C7H4I2O2
SMILES
C1=CC(=C(C=C1C(=O)O)I)I
InChI
InChI=1S/C7H4I2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey
DFYULHRIYLAUJM-UHFFFAOYSA-N
Compound name
3,4-diiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1040
Patents

373.83008 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.83736 145.2
[M+Na]+ 396.81930 139.3
[M-H]- 372.82280 136.2
[M+NH4]+ 391.86390 154.3
[M+K]+ 412.79324 149.1
[M+H-H2O]+ 356.82734 134.1
[M+HCOO]- 418.82828 156.3
[M+CH3COO]- 432.84393 198.9
[M+Na-2H]- 394.80475 132.3
[M]+ 373.82953 140.1
[M]- 373.83063 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe